MMsINC Database Search


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MMsINC code: MMs00392148

Type: Neutral
Formula: C₁₈H₂₈N₆

SMILES:

n1nnn(CCc2ccccc2)c1C(N1CCN(CC1)C)CCC

InChI:

InChI=1/C18H28N6/c1-3-7-17(23-14-12-22(2)13-15-23)18-19-20-21-24(18)11-10-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8566 kcal/mol

Physical Properties
Molecular Weight: 328.464 g/mol	logS: -1.85304	SlogP: 2.36627	Reactive groups: 0

Topological Properties
Globularity: 0.150455	Sterimol/B1: 2.06565	Sterimol/B2: 4.15697	Sterimol/B3: 5.50538
Sterimol/B4: 8.87995	Sterimol/L: 16.316

Surface and Volume Properties
Accessible surface: 603.536	Positive charged surface: 412.323	Negative charged surface: 157.544	Volume: 342.875
Hydrophobic surface: 546.413	Hydrophilic surface: 57.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00392150
ASINEX-ZINC04875267